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PUBCHEM-ZINC01995377

 MMsINC code: MMs02838601
Type: Ionized
Formula: C18H20NO+
SMILES:   OC1(c2c(C=Cc3c1cccc3)cccc2)C(C[NH3+])C
InChI:   InChI=1/C18H19NO/c1-13(12-19)18(20)16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,13,20H,12,19H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.364 g/mol  logS: -3.59609  SlogP: 2.5958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36789  Sterimol/B1: 2.50609  Sterimol/B2: 4.1286  Sterimol/B3: 4.20944
  Sterimol/B4: 8.03056  Sterimol/L: 11.7539 
 
 Surface and Volume Properties
  Accessible surface: 483.877  Positive charged surface: 325.825  Negative charged surface: 158.052  Volume: 282
  Hydrophobic surface: 381.392  Hydrophilic surface: 102.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02838600
PUBCHEM-ZINC01995377